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Information card for entry 1518271
Preview
| Coordinates | 1518271.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H8 F3 N O3 |
|---|---|
| Calculated formula | C8 H8 F3 N O3 |
| SMILES | FC(F)(F)/C=C(C)/C(=O)N1CCOC1=O |
| Title of publication | Amide groups switch selectivity: C-H trifluoromethylation of α,β-unsaturated amides and subsequent asymmetric transformation. |
| Authors of publication | Li, Lei; Guo, Jing-Yao; Liu, Xing-Guo; Chen, Su; Wang, Yong; Tan, Bin; Liu, Xin-Yuan |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 22 |
| Pages of publication | 6032 - 6035 |
| a | 8.9671 ± 0.0004 Å |
| b | 5.4454 ± 0.0002 Å |
| c | 19.6033 ± 0.0013 Å |
| α | 90° |
| β | 96.926 ± 0.007° |
| γ | 90° |
| Cell volume | 950.23 ± 0.08 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0963 |
| Weighted residual factors for all reflections included in the refinement | 0.2951 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.397 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518271.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518271.cif |
| 131512 | 2015-02-08 | cif/ Updating files of 1518270, 1518271 Original log message: Adding full bibliography for 1518270--1518271.cif. |
1518271.cif |
| 127461 | 2014-11-16 | cif/ Adding structures of 1518271 via cif-deposit CGI script. |
1518271.cif |
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Users of the data should acknowledge the original authors of the
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